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Showing NP-Card for (1r,2r,3r,4s,5s,6s)-6-methoxycyclohexane-1,2,3,4,5-pentol (NP0292497)

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Record Information
Version2.0
Created at2022-09-10 00:03:29 UTC
Updated at2022-09-10 00:03:29 UTC
NP-MRD IDNP0292497
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1r,2r,3r,4s,5s,6s)-6-methoxycyclohexane-1,2,3,4,5-pentol
Description (1r,2r,3r,4s,5s,6s)-6-methoxycyclohexane-1,2,3,4,5-pentol is found in Croton bonplandianus, Diospyros melanoxylon and Harpullia pendula.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0292497 ((1r,2r,3r,4s,5s,6s)-6-methoxycyclohexane-1,2,3,4,5-pentol)


  Mrv1652309102202032D          

 13 13  0  0  1  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  1  0  0  0
M  END
Download

3D MOL for NP0292497 ((1r,2r,3r,4s,5s,6s)-6-methoxycyclohexane-1,2,3,4,5-pentol)

     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.2068    0.2018    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209   -0.3990   -0.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -0.0034    0.1347 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1593    0.7968   -0.9159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0158   -0.0094   -2.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667    1.2736   -0.4106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1524    1.1499   -1.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309    0.5001    0.8221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7824    0.7942    1.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -0.9732    0.5292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8628   -1.3295   -0.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591   -1.2304    0.5626 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4654   -2.3362   -0.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -0.1375    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598   -0.1327   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616    1.2921    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454    0.6780    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168    1.6594   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837    0.2062   -2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486    2.3429   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665    1.8161   -2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957    0.7536    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180    0.8228    2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663   -1.5265    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980   -2.0685   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -1.4309    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -2.7104    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  1
  4 18  1  6
  5 19  1  0
  6 20  1  1
  7 21  1  0
  8 22  1  1
  9 23  1  0
 10 24  1  1
 11 25  1  0
 12 26  1  1
 13 27  1  0
M  END
Download

3D SDF for NP0292497 ((1r,2r,3r,4s,5s,6s)-6-methoxycyclohexane-1,2,3,4,5-pentol)


  Mrv1652309102202032D          

 13 13  0  0  1  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0292497

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5+,6-,7+

> <INCHI_KEY>
DSCFFEYYQKSRSV-CTJUJGJMSA-N

> <FORMULA>
C7H14O6

> <MOLECULAR_WEIGHT>
194.183

> <EXACT_MASS>
194.079038171

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.037239260930882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3r,4S,5S,6s)-6-methoxycyclohexane-1,2,3,4,5-pentol

> <JCHEM_LOGP>
-3.138883148333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.999964550804691

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.360891065931447

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6457717234067664

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
40.526199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3r,4S,5S,6s)-6-methoxycyclohexane-1,2,3,4,5-pentol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0292497 ((1r,2r,3r,4s,5s,6s)-6-methoxycyclohexane-1,2,3,4,5-pentol)

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PDB for NP0292497 ((1r,2r,3r,4s,5s,6s)-6-methoxycyclohexane-1,2,3,4,5-pentol)
HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    3   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0292497 ((1r,2r,3r,4s,5s,6s)-6-methoxycyclohexane-1,2,3,4,5-pentol)
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SMILES for NP0292497 ((1r,2r,3r,4s,5s,6s)-6-methoxycyclohexane-1,2,3,4,5-pentol)
CO[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O
Download
INCHI for NP0292497 ((1r,2r,3r,4s,5s,6s)-6-methoxycyclohexane-1,2,3,4,5-pentol)
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5+,6-,7+
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H14O6
Average Mass194.1830 Da
Monoisotopic Mass194.07904 Da
IUPAC Name(1R,2R,3r,4S,5S,6s)-6-methoxycyclohexane-1,2,3,4,5-pentol
Traditional Name(1R,2R,3r,4S,5S,6s)-6-methoxycyclohexane-1,2,3,4,5-pentol
CAS Registry NumberNot Available
SMILES
CO[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O
InChI Identifier
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5+,6-,7+
InChI KeyDSCFFEYYQKSRSV-CTJUJGJMSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Croton bonplandianusLOTUS Database
Diospyros melanoxylonLOTUS Database
Harpullia pendulaLOTUS Database
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.1ChemAxon
pKa (Strongest Acidic)12.36ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.38 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.53 m³·mol⁻¹ChemAxon
Polarizability18.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]